methyl 3-[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]benzoate

• ChemBase ID: 852868
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(C(=O)OC)ccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C18H24N2O5S/c1-3-7-19-8-9-20(16-12-26(23,24)11-15(16)19)17(21)13-5-4-6-14(10-13)18(22)25-2/h4-6,10,15-16H,3,7-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HICZLLFYRDMAEK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 3-[(4aS,7aR)-6,6-dioxo-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzoate
• Synonyms: methyl 3-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57005996
• LogD (pH = 7.4): 0.77764875
• Log P: 0.7810561
• Molar Refractivity: 97.22 cm^3
• Polarizability: 38.46045 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.02
• LOG S: -2.85
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5